1-[(2,6-dibromo-4-methylphenyl)amino]-4-hydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 798631
• 分子式: C21H13Br2NO3
• 平均质量: 487.14082
• 单一同位素质量: 484.92621728
• SMILES: c1ccc2C(=O)c3c(ccc(c3C(=O)c2c1)Nc1c(cc(cc1Br)C)Br)O
• Canonical SMILES: Cc1cc(Br)c(c(c1)Br)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O
• InChI: InChI=1S/C21H13Br2NO3/c1-10-8-13(22)19(14(23)9-10)24-15-6-7-16(25)18-17(15)20(26)11-4-2-3-5-12(11)21(18)27/h2-9,24-25H,1H3
• InChIKey: GUTWGLKCVAFMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-dibromo-4-methylphenyl)amino]-4-hydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: 1-[(2,6-dibromo-4-methylphenyl)amino]-4-hydroxyanthracene-9,10-dione
• 别名: 1-((2,6-dibromo-4-methylphenyl)amino)-4-hydroxy-9,10-anthracenedione

登记号

• CAS号: 68239-61-2

理论计算性质

• Acid pKa: 8.710558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 8.055728
• LogD (pH = 7.4): 8.035395
• Log P: 8.055993
• 摩尔折射率: 111.9049 cm^3
• 极化性: 42.017197 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%